Li3VPCO7
Li3VPCO7 is a metastable vanadium phosphate material utilized in the research and development of advanced lithium-ion battery cathodes.
About Li3VPCO7
Li3VPCO7 belongs to the class of vanadium phosphate cathodes, a group of materials widely investigated for their potential in electrochemical energy storage. As a wide-band-gap insulator, this compound exhibits distinct electronic characteristics that influence its behavior during charge and discharge cycles in battery architectures.
Although it is classified as a metastable phase, the structural complexity of Li3VPCO7 makes it a subject of interest for researchers studying ion transport and lattice stability. Its unique composition of lithium, vanadium, phosphorus, carbon, and oxygen provides a framework for exploring alternative cathode chemistries beyond traditional transition metal oxides.
Key Properties
Cross-validated computational properties for Li3VPCO7, aggregated across 1 database.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li3VPCO7. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li3VPCO7, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 1.51 | 0.0000 | -2.122 | — |
| P21 (No. 4) | monoclinic | 1.22 | 0.0000 | -2.134 | — |
| P21/m (No. 11) | monoclinic | 2.83 | 0.0686 | -7.362 | 2.69 |
| P1 (No. 1) | triclinic | 2.57 | 0.0806 | -7.350 | 2.69 |
| P21 (No. 4) | monoclinic | 3.04 | 0.0817 | -7.349 | 2.72 |
| P1 (No. 1) | triclinic | 2.55 | 0.0826 | -7.348 | 2.69 |
| P1 (No. 1) | triclinic | 2.59 | 0.0855 | -7.345 | 2.69 |
| P21 (No. 4) | monoclinic | 2.75 | 0.0857 | -7.345 | 2.59 |
| P21/c (No. 14) | monoclinic | 3.21 | 0.0863 | -7.344 | 2.76 |
| P21/c (No. 14) | monoclinic | 3.17 | 0.0874 | -7.343 | 2.76 |
| P21/c (No. 14) | monoclinic | 3.21 | 0.0876 | -7.343 | 2.76 |
| P1 (No. 1) | triclinic | 2.43 | 0.0878 | -7.343 | 2.69 |
Applications
Where Li3VPCO7 is used.
Frequently Asked Questions
Common questions about Li3VPCO7, answered from cross-validated data.
What is Li3VPCO7?
Li3VPCO7 is a metastable vanadium phosphate material utilized in the research and development of advanced lithium-ion battery cathodes.
What is Li3VPCO7 used for?
What is the band gap of Li3VPCO7?
Is Li3VPCO7 a metal, semiconductor, or insulator?
Is Li3VPCO7 thermodynamically stable?
What is the crystal structure of Li3VPCO7?
What is the density of Li3VPCO7?
How many polymorphs of Li3VPCO7 are known?
What elements does Li3VPCO7 contain?
Where does the data for Li3VPCO7 come from?
How It Compares
Within the vanadium phosphate cathodes class.
Within the diverse family of vanadium phosphate cathodes, Li3VPCO7 occupies a specialized niche compared to more common members like LiVPO4. While many of its siblings are extensively characterized for their stable cycling performance, Li3VPCO7 represents a more complex, metastable structural arrangement that highlights the compositional flexibility inherent in the vanadium-phosphorus-oxygen system.
Related Compounds
Other Vanadium Phosphate Cathodes in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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